Molecule card · MolClass #17081

1989345

1989345: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 17081
InChIKey: GHHKQGBWJHGJPB-UHFFFAOYSA-N
Canonical SMILES: OC(=O)C1CCCN1S(=O)(=O)c2ccc3NC(=O)CCc3(c2)
Standard InChI: InChI=1S/C14H16N2O5S/c17-13-6-3-9-8-10(4-5-11(9)15-13)22(20,21)16-7-1-2-12(16)14(18)19/h4-5,8,12H,1-3,6-7H2,(H,15,17)(H,18,19)
Stored Murcko scaffold: S(c1ccc2N[CH]CCc2c1)N3CCCC3

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 112.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 324.354 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.146; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 1989345